3-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 736936
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H27N7O3/c1-22-14(11-23-6-2-3-7-23)20-21-17(22)13-4-8-24(9-5-13)16(27)12-25-15(26)10-19-18(25)28/h13H,2-12H2,1H3,(H,19,28)
• InChIKey: LPBKFVSJRDAGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.845497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6806333
• LogD (pH = 7.4): -2.3021538
• Log P: -2.1502695
• 摩尔折射率: 103.3583 cm^3
• 极化性: 38.72163 Å^3
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.46
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 5